A Nonzero Gap Two-Dimensional Carbon Allotrope from Porous Graphene

TL;DR

This paper introduces a new two-dimensional carbon allotrope called biphenylene carbon (BPC), derived from porous graphene, which exhibits a nonzero bandgap suitable for electronic applications, using ab initio quantum molecular dynamics.

Contribution

It demonstrates a novel method to synthesize BPC from porous graphene through selective dehydrogenation, providing a gap-opening approach without compromising graphene's properties.

Findings

BPC has a nonzero bandgap.

BPC features well-delocalized frontier orbitals.

Synthetic routes to BPC are proposed.

Abstract

Graphene is considered one of the most promising materials for future electronic. However, in its pristine form graphene is a gapless material, which imposes limitations to its use in some electronic applications. In order to solve this problem many approaches have been tried, such as, physical and chemical functionalizations. These processes compromise some of the desirable graphene properties. In this work, based on ab initio quantum molecular dynamics, we showed that a two-dimensional carbon allotrope, named biphenylene carbon (BPC) can be obtained from selective dehydrogenation of porous graphene. BPC presents a nonzero bandgap and well-delocalized frontier orbitals. Synthetic routes to BPC are also addressed.